3-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 819308
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-10-16(20-21-17)13-6-7-13)22(12-15-5-3-9-24-15)11-14-4-1-2-8-19-14/h1-2,4,8,10,13,15H,3,5-7,9,11-12H2,(H,20,21)
• InChIKey: BHBJTAKJAOYNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.678544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3956636
• LogD (pH = 7.4): 1.410998
• Log P: 1.4134513
• 摩尔折射率: 90.6736 cm^3
• 极化性: 34.41307 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6